Vibrational Frequencies calculated at B3PW91/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3764 |
3619 |
93.28 |
|
|
|
2 |
A' |
3469 |
3336 |
53.18 |
|
|
|
3 |
A' |
2231 |
2145 |
64.67 |
|
|
|
4 |
A' |
1812 |
1742 |
347.97 |
|
|
|
5 |
A' |
1368 |
1316 |
104.94 |
|
|
|
6 |
A' |
1178 |
1133 |
357.50 |
|
|
|
7 |
A' |
830 |
798 |
28.55 |
|
|
|
8 |
A' |
691 |
665 |
39.80 |
|
|
|
9 |
A' |
600 |
577 |
5.71 |
|
|
|
10 |
A' |
529 |
509 |
25.65 |
|
|
|
11 |
A' |
193 |
185 |
5.89 |
|
|
|
12 |
A" |
782 |
752 |
57.10 |
|
|
|
13 |
A" |
743 |
715 |
24.00 |
|
|
|
14 |
A" |
599 |
576 |
79.38 |
|
|
|
15 |
A" |
247 |
238 |
8.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9518.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9152.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.257 |
|
|
|
2 |
C |
0.030 |
|
|
|
3 |
C |
-0.131 |
|
|
|
4 |
O |
-0.231 |
|
|
|
5 |
O |
-0.288 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.224 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.260 |
-1.060 |
0.000 |
1.647 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.013 |
6.377 |
0.000 |
y |
6.377 |
-19.317 |
0.000 |
z |
0.000 |
0.000 |
-27.933 |
|
Traceless |
| x | y | z |
x |
-6.388 |
6.377 |
0.000 |
y |
6.377 |
9.655 |
0.000 |
z |
0.000 |
0.000 |
-3.267 |
|
Polar |
3z2-r2 | -6.535 |
x2-y2 | -10.696 |
xy | 6.377 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.943 |
0.666 |
0.000 |
y |
0.666 |
8.676 |
0.000 |
z |
0.000 |
0.000 |
3.250 |
<r2> (average value of r
2) Å
2
<r2> |
105.122 |
(<r2>)1/2 |
10.253 |